In-Silico Structure Database (LMISSD)

Common Name
TG(30:0/34:0/20:5(5Z,8Z,11Z,14Z,17Z))
Systematic Name
1-triacontanoyl-2-tetratriacontanoyl-3-(5Z,8Z,11Z,14Z,17Z-eicosapentaenoyl)-sn-glycerol
LM ID
LMGL0301J7AK
Status
Active (generated by computational methods)
Exact Mass
Calculate m/z
1301.221490
Formula
C87H160O6
Predict MS/MS spectrum ([M+NH4]+)
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MDLMOL SDF CSV TSV PNG
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Glycerolipids [GL]
Triradylglycerols [GL03]
Triacylglycerols [GL0301]

String Representations

InChiKey (Click to copy)
VYGOXCLLPYCJHN-RZEHDESISA-N
InChi (Click to copy)
InChI=1S/C87H160O6/c1-4-7-10-13-16-19-22-25-28-31-33-35-37-39-41-42-43-44-46-48-50-52-54-57-60-63-66-69-72-75-78-81-87(90)93-84(82-91-85(88)79-76-73-70-67-64-61-58-55-30-27-24-21-18-15-12-9-6-3)83-92-86(89)80-77-74-71-68-65-62-59-56-53-51-49-47-45-40-38-36-34-32-29-26-23-20-17-14-11-8-5-2/h9,12,18,21,27,30,58,61,67,70,84H,4-8,10-11,13-17,19-20,22-26,28-29,31-57,59-60,62-66,68-69,71-83H2,1-3H3/b12-9-,21-18-,30-27-,61-58-,70-67-/t84-/m0/s1
SMILES (Click to copy)
C(OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)[C@]([H])(OC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCCCCCCCCCCCCCCCCC)=O

References

Other Databases